4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione

C30H32FNO11 — CID 123913135

About 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione

4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 123913135) has the molecular formula C30H32FNO11 and a molecular weight of 601.58 g/mol. Its IUPAC name is 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 123913135
• Molecular Formula: C30H32FNO11
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(F)cccc2C4=O)CC(N2CCOCC2)C1O
• InChI: InChI=1S/C30H32FNO11/c1-13-25(35)17(32-5-7-41-8-6-32)9-20(42-13)43-18-11-30(40,19(34)12-33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-3-2-4-16(31)21(14)28(24)38/h2-4,13,17-18,20,25,33,35,37,39-40H,5-12H2,1H3
• InChIKey: OXGSIZVLKIKTEX-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 123913135) is 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione is CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(F)cccc2C4=O)CC(N2CCOCC2)C1O.

What is the InChIKey of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is OXGSIZVLKIKTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO11/c1-13-25(35)17(32-5-7-41-8-6-32)9-20(42-13)43-18-11-30(40,19(34)12-33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-3-2-4-16(31)21(14)28(24)38/h2-4,13,17-18,20,25,33,35,37,39-40H,5-12H2,1H3.

What are the key properties of 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione?

4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 601.58 g/mol, XLogP of 0.51, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 123913135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).